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2-ethylcyclopenta-1,3-diene; hafnium(4+); dichloride
2-ethylcyclopenta-1,3-diene; hafnium(4+); dichloride ID: AN-36688
CAS:78205-93-3
Supplier:AN PharmaTech Co Ltd

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SMILES:[Hf+4].[Cl-].[Cl-].[C-]1=C(CC)C=CC1.[C-]1=C(CC)C=CC1	17833083
FORMULA: C14H18Cl2Hf
MASS: 435.6887
EXACT MASS: 436.0251059
INTERATOMIC DISTANCES

             Hf   1     Cl   2     Cl   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Hf   1    0.0000 
  Cl   2    1.0000     0.0000 
  Cl   3    1.0000     2.0000     0.0000 
   C   4    1.0000     1.4142     1.4142     0.0000 
   C   5    1.0000     1.4142     1.4142     2.0000     0.0000 
   C   6    1.7820     2.4070     1.5992     1.0000     2.7113     0.0000 
   C   7    1.7820     1.5992     2.4070     2.7113     1.0000     3.5640 
   C   8    1.7820     2.4070     1.5992     2.7113     1.0000     3.1756 
   C   9    1.7820     1.5992     2.4070     1.0000     2.7113     1.6180 
   C  10    2.1756     3.0420     1.4876     1.7820     2.8794     1.0000 
   C  11    2.1756     1.4876     3.0420     2.8794     1.7820     3.8494 
   C  12    2.5876     2.5876     2.9488     3.5739     1.6180     4.3292 
   C  13    2.5876     2.9488     2.5876     1.6180     3.5739     0.9999 
   C  14    2.5876     2.9488     2.5876     3.5739     1.6180     4.1382 
   C  15    2.5876     2.5876     2.9488     1.6180     3.5739     1.6180 
   C  16    3.1718     4.0083     2.4605     2.6767     3.8673     1.7320 
   C  17    3.1718     2.4605     4.0083     3.8673     2.6767     4.8448 
   H  18    2.2972     1.8779     3.0047     1.6116     3.1555     2.1989 
   H  19    1.5350     1.0575     2.3652     1.1202     2.3362     2.0014 
   H  20    2.2972     3.0047     1.8779     3.1555     1.6116     3.4743 
   H  21    1.5350     2.3652     1.0575     2.3362     1.1202     2.6567 
   H  22    1.6410     0.8688     2.5750     2.2705     1.4934     3.2508 
   H  23    2.4210     1.5375     3.3703     2.9420     2.2511     3.9401 
   H  24    1.6410     2.5750     0.8688     1.4934     2.2705     1.0813 
   H  25    2.4209     3.3702     1.5375     2.2510     2.9420     1.5967 
   H  26    3.1609     3.5665     3.0434     2.2159     4.1318     1.4537 
   H  27    3.1609     3.0434     3.5665     4.1318     2.2159     4.9214 
   H  28    3.1609     3.0434     3.5665     2.2159     4.1318     2.2159 
   H  29    3.1609     3.5665     3.0434     4.1318     2.2159     4.6285 
   H  30    3.2752     2.4271     4.1909     3.8342     2.9585     4.8319 
   H  31    3.7905     3.0725     4.6148     4.4826     3.2623     5.4629 
   H  32    3.1879     2.6431     3.9166     3.9975     2.5190     4.9362 
   H  33    3.2752     4.1909     2.4271     2.9585     3.8342     2.1115 
   H  34    3.7905     4.6148     3.0725     3.2623     4.4826     2.2901 
   H  35    3.1878     3.9165     2.6431     2.5190     3.9974     1.5200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6180     0.0000 
   C   9    3.1756     3.5640     0.0000 
   C  10    3.8494     3.0203     2.5876     0.0000 
   C  11    1.0000     2.5876     3.0203     4.3512     0.0000 
   C  12    0.9999     1.6180     4.1382     4.4365     1.7820     0.0000 
   C  13    4.3292     4.1382     1.6180     1.7820     4.4365     5.1751 
   C  14    1.6180     0.9999     4.3292     4.0202     2.5876     1.0000 
   C  15    4.1382     4.3292     0.9999     2.5876     4.0202     5.0776 
   C  16    4.8448     3.9206     3.3317     0.9999     5.3467     5.3990 
   C  17    1.7320     3.3317     3.9206     5.3467     0.9999     2.0885 
   H  18    3.4743     4.0647     0.6200     3.1853     3.1424     4.4654 
   H  19    2.6567     3.2679     0.6201     2.8881     2.4162     3.6426 
   H  20    2.1989     0.6200     4.0647     3.1424     3.1853     2.0014 
   H  21    2.0014     0.6201     3.2679     2.4162     2.8881     2.1989 
   H  22    1.0813     2.4337     2.4112     3.8036     0.6201     2.0509 
   H  23    1.5968     3.1347     2.8718     4.5613     0.6200     2.3986 
   H  24    3.2508     2.4112     2.4337     0.6201     3.8036     3.8171 
   H  25    3.9400     2.8718     3.1346     0.6199     4.5612     4.4000 
   H  26    4.9214     4.6285     2.2159     1.9762     5.0541     5.7436 
   H  27    1.4537     2.2159     4.6285     5.0541     1.9762     0.6200 
   H  28    4.6285     4.9214     1.4537     3.1609     4.4111     5.5911 
   H  29    2.2159     1.4537     4.9214     4.4111     3.1609     1.4537 
   H  30    2.1115     3.7285     3.7288     5.4347     1.1766     2.6369 
   H  31    2.2901     3.8518     4.5001     5.9648     1.6200     2.4703 
   H  32    1.5201     3.0114     4.1962     5.3299     1.1765     1.5937 
   H  33    4.8319     3.7288     3.7285     1.1766     5.4347     5.2813 
   H  34    5.4629     4.5001     3.8518     1.6200     5.9648     6.0021 
   H  35    4.9361     4.1962     3.0113     1.1765     5.3298     5.5836 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.0776     0.0000 
   C  15    1.0000     5.1751     0.0000 
   C  16    2.0885     4.9136     3.0608     0.0000 
   C  17    5.3990     3.0608     4.9136     6.3436     0.0000 
   H  18    2.0014     4.7635     1.1201     3.8801     3.9522     0.0000 
   H  19    2.1989     3.9378     1.6116     3.7316     3.3028     0.8298 
   H  20    4.4654     1.1201     4.7635     3.9522     3.8801     4.5945 
   H  21    3.6426     1.6116     3.9378     3.3028     3.7316     3.8182 
   H  22    3.8171     2.6728     3.4106     4.7913     1.5968     2.5730 
   H  23    4.4001     3.2016     3.8553     5.5385     1.0812     2.8730 
   H  24    2.0509     3.4106     2.6728     1.5968     4.7913     3.0528 
   H  25    2.3985     3.8553     3.2016     1.0812     5.5384     3.7447 
   H  26    0.6200     5.5911     1.4537     1.9696     6.0186     2.5412 
   H  27    5.7436     1.4537     5.5911     6.0186     1.9696     4.9071 
   H  28    1.4537     5.7436     0.6200     3.5404     5.2506     1.3046 
   H  29    5.5911     0.6200     5.7436     5.2506     3.5404     5.3698 
   H  30    5.2813     3.5762     4.6964     6.4180     0.6200     3.6674 
   H  31    6.0021     3.4685     5.4861     6.9622     0.6201     4.4930 
   H  32    5.5836     2.5917     5.1961     6.3294     0.6199     4.3080 
   H  33    2.6369     4.6964     3.5762     0.6200     6.4180     4.3080 
   H  34    2.4703     5.4861     3.4685     0.6201     6.9622     4.3708 
   H  35    1.5936     5.1961     2.5916     0.6200     6.3294     3.5101 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.8182     0.0000 
   H  21    3.0701     0.8298     0.0000 
   H  22    1.8161     3.0528     2.6076     0.0000 
   H  23    2.2518     3.7448     3.3712     0.7971     0.0000 
   H  24    2.6076     2.5730     1.8161     3.2819     4.0587     0.0000 
   H  25    3.3711     2.8730     2.2517     4.0586     4.8420     0.7970 
   H  26    2.8093     4.9071     4.0991     4.4351     5.0195     2.3869 
   H  27    4.0991     2.5412     2.8093     2.3869     2.5515     4.4351 
   H  28    2.0058     5.3698     4.5466     3.8199     4.1738     3.2828 
   H  29    4.5466     1.3046     2.0058     3.2828     3.7796     3.8199 
   H  30    3.1110     4.3080     4.0606     1.6344     0.8924     4.9161 
   H  31    3.8803     4.3708     4.2886     2.2129     1.6309     5.4060 
   H  32    3.5927     3.5102     3.4830     1.7880     1.5200     4.7449 
   H  33    4.0606     3.6674     3.1110     4.9161     5.6904     1.6344 
   H  34    4.2886     4.4930     3.8803     5.4060     6.1481     2.2129 
   H  35    3.4829     4.3080     3.5926     4.7448     5.4532     1.7880 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.5514     0.0000 
   H  27    5.0194     6.3218     0.0000 
   H  28    3.7795     1.7288     6.0808     0.0000 
   H  29    4.1737     6.0808     1.7288     6.3218     0.0000 
   H  30    5.6903     5.8997     2.5749     4.9716     4.0890     0.0000 
   H  31    6.1480     6.6220     2.2062     5.7968     3.8879     0.8768 
   H  32    5.4532     6.1976     1.3774     5.5848     3.0196     1.2399 
   H  33    0.8924     2.5749     5.8997     4.0890     4.9716     6.5504 
   H  34    1.6310     2.2062     6.6220     3.8879     5.7968     7.0300 
   H  35    1.5200     1.3774     6.1976     3.0195     5.5848     6.3436 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    7.0300     6.3437     0.0000 
   H  34    7.5811     6.9493     0.8768     0.0000 
   H  35    6.9492     6.3758     1.2400     0.8769     0.0000 



ATOMIC CHARGES
  Hf   1    0.0000000000
  Cl   2    0.0000000000
  Cl   3    0.0000000000
   C   4   -1.0000000000
   C   5   -1.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   H  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000
   H  22    0.0000000000
   H  23    0.0000000000
   H  24    0.0000000000
   H  25    0.0000000000
   H  26    0.0000000000
   H  27    0.0000000000
   H  28    0.0000000000
   H  29    0.0000000000
   H  30    0.0000000000
   H  31    0.0000000000
   H  32    0.0000000000
   H  33    0.0000000000
   H  34    0.0000000000
   H  35    0.0000000000


BOND ANGLES
   6    4    9   C2   C-   C3    107.997
   7    5    8   C2   C-   C3    107.997
   4    6   10   C-   C2   C3    126.000
   4    6   13   C-   C2   C2    108.001
  10    6   13   C3   C2   C2    125.998
   5    7   11   C-   C2   C3    126.000
   5    7   12   C-   C2   C2    108.001
  11    7   12   C3   C2   C2    125.998
   5    8   14   C-   C3   C2    108.001
   5    8   20   C-   C3   HC    168.001
   5    8   21   C-   C3   HC     83.996
  14    8   20   C2   C3   HC     83.998
  14    8   21   C2   C3   HC    168.003
  20    8   21   HC   C3   HC     84.005
   4    9   15   C-   C3   C2    108.001
   4    9   18   C-   C3   HC    168.001
   4    9   19   C-   C3   HC     83.996
  15    9   18   C2   C3   HC     83.998
  15    9   19   C2   C3   HC    168.003
  18    9   19   HC   C3   HC     84.005
   6   10   16   C2   C3   C3    120.001
   6   10   24   C2   C3   HC     79.999
   6   10   25   C2   C3   HC    159.995
  16   10   24   C3   C3   HC    160.000
  16   10   25   C3   C3   HC     80.003
  24   10   25   HC   C3   HC     79.996
   7   11   17   C2   C3   C3    120.001
   7   11   22   C2   C3   HC     79.999
   7   11   23   C2   C3   HC    160.001
  17   11   22   C3   C3   HC    160.000
  17   11   23   C3   C3   HC     79.998
  22   11   23   HC   C3   HC     80.002
   7   12   14   C2   C2   C2    108.000
   7   12   27   C2   C2   HC    126.002
  14   12   27   C2   C2   HC    125.997
   6   13   15   C2   C2   C2    108.000
   6   13   26   C2   C2   HC    126.002
  15   13   26   C2   C2   HC    125.997
   8   14   12   C3   C2   C2    108.000
   8   14   29   C3   C2   HC    126.002
  12   14   29   C2   C2   HC    125.997
   9   15   13   C3   C2   C2    108.000
   9   15   28   C3   C2   HC    126.002
  13   15   28   C2   C2   HC    125.997
  10   16   33   C3   C3   HC     90.005
  10   16   34   C3   C3   HC    179.974
  10   16   35   C3   C3   HC     89.995
  33   16   34   HC   C3   HC     89.994
  33   16   35   HC   C3   HC    179.974
  34   16   35   HC   C3   HC     90.006
  11   17   30   C3   C3   HC     90.005
  11   17   31   C3   C3   HC    179.974
  11   17   32   C3   C3   HC     90.002
  30   17   31   HC   C3   HC     89.994
  30   17   32   HC   C3   HC    179.974
  31   17   32   HC   C3   HC     89.999


TORSION ANGLES
   9    4    6   10    179.974
   9    4    6   13      0.026
   6    4    9   15      0.026
   6    4    9   18    179.974
   6    4    9   19    179.974
   8    5    7   11    179.974
   8    5    7   12      0.026
   7    5    8   14      0.026
   7    5    8   20    179.974
   7    5    8   21    179.974
   4    6   10   16    179.974
   4    6   10   24      0.026
   4    6   10   25      0.026
  13    6   10   16      0.026
  13    6   10   24    179.974
  13    6   10   25    179.974
   4    6   13   15      0.026
   4    6   13   26    179.974
  10    6   13   15    179.974
  10    6   13   26      0.026
   5    7   11   17    179.974
   5    7   11   22      0.026
   5    7   11   23      0.026
  12    7   11   17      0.026
  12    7   11   22    179.974
  12    7   11   23    179.974
   5    7   12   14      0.026
   5    7   12   27    179.974
  11    7   12   14    179.974
  11    7   12   27      0.026
   5    8   14   12      0.026
   5    8   14   29    179.974
  20    8   14   12    179.974
  20    8   14   29      0.026
  21    8   14   12    179.974
  21    8   14   29      0.026
   4    9   15   13      0.026
   4    9   15   28    179.974
  18    9   15   13    179.974
  18    9   15   28      0.026
  19    9   15   13    179.974
  19    9   15   28      0.026
   6   10   16   33    179.974
   6   10   16   34    179.974
   6   10   16   35      0.026
  24   10   16   33      0.026
  24   10   16   34      0.026
  24   10   16   35    179.974
  25   10   16   33      0.026
  25   10   16   34      0.026
  25   10   16   35    179.974
   7   11   17   30    179.974
   7   11   17   31    179.974
   7   11   17   32      0.026
  22   11   17   30      0.026
  22   11   17   31      0.026
  22   11   17   32    179.974
  23   11   17   30      0.026
  23   11   17   31      0.026
  23   11   17   32    179.974
   7   12   14    8      0.026
   7   12   14   29    179.974
  27   12   14    8    179.974
  27   12   14   29      0.026
   6   13   15    9      0.026
   6   13   15   28    179.974
  26   13   15    9    179.974
  26   13   15   28      0.026